Materials Data on Na3CrO4 by Materials Project

Abstract

Na3CrO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.17 Å) and three longer (2.36 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.74 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr5+ atom.